CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192416 (106035)

Formula C₃H₃FO₂

MW 90.06

InChIKey TYCFGHUTYSLISP-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 0.5542

PSA 37.3

MR 17.8838

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.07531

PM7_Total_Energy_ev -1464.85005

PM7_Electronic_Energy_ev -4389.26767

PM7_Dipole_Debye 0.81559

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.423

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 112.8

PM7_COSMO_Volue_cubic_ang 98.01

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 11.423

PM7_Energy_Gap_ev 10.572

PM7_Global_Hardness_ev 5.286

PM7_Global_Softness_ev 0.18917896329928113

PM7_Chemical_Potential_ev -6.137

PM7_Electronigativity_ev 6.137

PM7_Back_Donation_Energy_ev -1.3215

PM7_Electrophilicity_ev 3.5625017972001514

OPENEYE_Name 2-fluoroprop-2-enoic acid

SMILES C=C(C(=O)O)F

Canonical_SMILES FC(=C)C(=O)O

InChI 1/C3H3FO2/c1-2(4)3(5)6/h1H2,(H,5,6)/f/h5H

InChI_3D 1S/C3H3FO2/c1-2(4)3(5)6/h1H2,(H,5,6)

AuxInfo 1/1/N:1,2,3,6,4,5/E:(5,6)/F:1,2,3,6,5,4/rA:9nCCCOOFHHH/rB:d1;s2;d3;s3;s2;s1;s1;s5;/rC:;1,0,0;1.5,.866,0;1,1.7321,0;2.5,.866,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0;2.75,1.299,0;

Duplicates ChEBI192416

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192416.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192416.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192416.sdf

Formula	C₃H₃FO₂
MW	90.06
InChIKey	TYCFGHUTYSLISP-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	0.5542
PSA	37.3
MR	17.8838
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.07531
PM7_Total_Energy_ev	-1464.85005
PM7_Electronic_Energy_ev	-4389.26767
PM7_Dipole_Debye	0.81559
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.423
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	112.8
PM7_COSMO_Volue_cubic_ang	98.01
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	11.423
PM7_Energy_Gap_ev	10.572
PM7_Global_Hardness_ev	5.286
PM7_Global_Softness_ev	0.18917896329928113
PM7_Chemical_Potential_ev	-6.137
PM7_Electronigativity_ev	6.137
PM7_Back_Donation_Energy_ev	-1.3215
PM7_Electrophilicity_ev	3.5625017972001514
OPENEYE_Name	2-fluoroprop-2-enoic acid
SMILES	C=C(C(=O)O)F
Canonical_SMILES	FC(=C)C(=O)O
InChI	1/C3H3FO2/c1-2(4)3(5)6/h1H2,(H,5,6)/f/h5H
InChI_3D	1S/C3H3FO2/c1-2(4)3(5)6/h1H2,(H,5,6)
AuxInfo	1/1/N:1,2,3,6,4,5/E:(5,6)/F:1,2,3,6,5,4/rA:9nCCCOOFHHH/rB:d1;s2;d3;s3;s2;s1;s1;s5;/rC:;1,0,0;1.5,.866,0;1,1.7321,0;2.5,.866,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0;2.75,1.299,0;
Duplicates	ChEBI192416
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192416.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192416.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192416.sdf